Hydrogen adsorption trends on two metal-doped Ni2P surfaces for optimal catalyst design.

@article{Partanen2021HydrogenAT,
  title={Hydrogen adsorption trends on two metal-doped Ni2P surfaces for optimal catalyst design.},
  author={Lauri J. Partanen and Simone Alberti and Kari Laasonen},
  journal={Physical chemistry chemical physics : PCCP},
  year={2021}
}
In this study, we looked at the hydrogen evolution reaction on the doubly doped Ni3P2 terminated Ni2P surface. Two Ni atoms in the first three layers of the Ni2P surface model were exchanged with two transition metal atoms. We limited our investigation to combinations of Al, Co, and Fe based on their individual effectiveness as Ni2P dopants in our previous computational studies. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER… 
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